tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate

C17H21NO5 — CID 166440666

IUPACtert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(20)18-8-12(9-18)13(19)6-11-4-5-14-15(7-11)22-10-21-14/h4-5,7,12H,6,8-10H2,1-3H3
InChIKeyCVBQDYDCXDTHQL-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate

tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate (PubChem CID 166440666) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
PubChem CID166440666
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H21NO5/c1-17(2,3)23-16(20)18-8-12(9-18)13(19)6-11-4-5-14-15(7-11)22-10-21-14/h4-5,7,12H,6,8-10H2,1-3H3
InChIKeyCVBQDYDCXDTHQL-UHFFFAOYSA-N
XLogP2.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465358
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701509
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-(2-bromoethyl)carbamate
CID 69230263
tert-butyl 3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111380392
N-(1,3-benzodioxol-5-ylmethyl)-N-tert-butylcyclopropanecarboxamide
CID 42723822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate (CID 166440666) is tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate?
The InChIKey is CVBQDYDCXDTHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)23-16(20)18-8-12(9-18)13(19)6-11-4-5-14-15(7-11)22-10-21-14/h4-5,7,12H,6,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate?
tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1,3-benzodioxol-5-yl)acetyl]azetidine-1-carboxylate is sourced from PubChem (CID 166440666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).